3VEH
Structure of a M. tuberculosis salicylate synthase, MbtI, in complex with an inhibitor methylAMT
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-02-25 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 87.674, 115.955, 94.715 |
| Unit cell angles | 90.00, 91.59, 90.00 |
Refinement procedure
| Resolution | 47.340 - 2.000 |
| R-factor | 0.178 |
| Rwork | 0.175 |
| R-free | 0.23600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.106 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.594 | |
| Number of reflections | 127664 | |
| Completeness [%] | 99.8 | 99.2 |
| Redundancy | 7.2 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 291 | 15% PEG 4000, 0.2 M potassium thiocyanate, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
